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Molecule
1,3-Dioxolane-4-Methanol, 2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-Triazol-1-Ylmethyl)-, 4-Methanesulfonate, (2R,4R)-Rel-
CAS: 67914-86-7 · C14H15Cl2N3O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67914-86-7
- Molecular Formula
- C14H15Cl2N3O5S
- Molecular Mass
- 408.26 g/mol
Identifiers
CAS Registry Number
67914-86-7
SMILES
CS(=O)(=O)OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChI Key
QIMASXGTWQEFGS-JOYKWEQTNA-N
InChI
InChI=1/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3/t11-,14+/s2
Names and Synonyms
- 1,3-Dioxolane-4-Methanol, 2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-Triazol-1-Ylmethyl)-, 4-Methanesulfonate, (2R,4R)-Rel- Synonym
- 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel- Synonym
- 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, methanesulfonate (ester), cis- Synonym
- 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, methanesulfonate (ester), (2R,4R)-rel- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.26 g/mol | CAS Common Chemistry |
| 408.26300000000015 g/mol | RDKit | |
| 408.263 g/mol | RDKit | |
| 409.258 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCC1OC(OC1)(C2=CC=C(Cl)C=C2Cl)CN3N=CN=C3)C | CAS Common Chemistry |
| InChI | InChI=1/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3/t11-,14+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=QIMASXGTWQEFGS-JOYKWEQTNA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel- | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.54000000000002 Ų | RDKit |
| 92.54 Ų | RDKit | |
| LogP | 1.8295 | RDKit |
| Molar Refractivity | 89.78280000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 407.01094694 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 408.26 g/mol. Edit any field — others recompute live.
